N-(4-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 840519
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N(C1CCN(CC1)C)(Cc1ccc(NC(=O)C)cc1)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-19(27)24-22-10-8-21(9-11-22)18-26(23-13-15-25(2)16-14-23)17-12-20-6-4-3-5-7-20/h3-11,23H,12-18H2,1-2H3,(H,24,27)
• InChIKey: RUENLOCDGCIBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8795735
• LogD (pH = 7.4): 0.16979797
• Log P: 3.1922934
• 摩尔折射率: 114.2824 cm^3
• 极化性: 43.66334 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7